N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

C23H25N5O4S2 — CID 144699523

IUPACN-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESC/N=C/C(=CN)C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C23H25N5O4S2/c1-25-14-17(13-24)23(30)9-11-28(12-10-23)22(29)16-5-7-18(8-6-16)27-34(31,32)20-4-2-3-19-21(20)26-15-33-19/h2-8,13-15,27,30H,9-12,24H2,1H3/b17-13?,25-14+
InChIKeyXWRXHMJLOFFEEJ-KKGJAWFNSA-N
MW499.62 g/mol
LogP2.61
Rot. Bonds6

About N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide

N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (PubChem CID 144699523) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
PubChem CID144699523
Molecular FormulaC23H25N5O4S2
Molecular Weight499.62 g/mol
Exact Mass499.13
IUPAC NameN-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
SMILESC/N=C/C(=CN)C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1
InChIInChI=1S/C23H25N5O4S2/c1-25-14-17(13-24)23(30)9-11-28(12-10-23)22(29)16-5-7-18(8-6-16)27-34(31,32)20-4-2-3-19-21(20)26-15-33-19/h2-8,13-15,27,30H,9-12,24H2,1H3/b17-13?,25-14+
InChIKeyXWRXHMJLOFFEEJ-KKGJAWFNSA-N
XLogP2.61
TPSA137.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 178004067
N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 90447665
N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 123178826
2-amino-N-[4-[4-formyl-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]quinoxaline-5-sulfonamide
CID 146582724
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 158738264
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
CID 160995455
N-[4-(4-hydroxy-4-phenylpiperidine-1-carbonyl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 90447735
N-[4-[4-hydroxy-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419038
N-[4-[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-7-sulfonamide
CID 90419831
N-[4-[4-[(2,2-difluorocyclopropyl)methyl]-4-hydroxypiperidine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 90419129
N-[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]imidazo[1,2-a]pyridine-8-sulfonamide
CID 90447640
[4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone
CID 144699641

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The IUPAC name of N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide (CID 144699523) is N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide.
What is the SMILES notation for N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The canonical SMILES for N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is C/N=C/C(=CN)C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1.
What is the InChIKey of N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
The InChIKey is XWRXHMJLOFFEEJ-KKGJAWFNSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-25-14-17(13-24)23(30)9-11-28(12-10-23)22(29)16-5-7-18(8-6-16)27-34(31,32)20-4-2-3-19-21(20)26-15-33-19/h2-8,13-15,27,30H,9-12,24H2,1H3/b17-13?,25-14+.
What are the key properties of N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide?
N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide has a molecular weight of 499.62 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide is sourced from PubChem (CID 144699523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).